[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-butanoyloxypropan-2-yl] decanoate

C19H38NO8P — CID 138317380

IUPAC[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-butanoyloxypropan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)OC(COC(=O)CCC)COP(=O)(O)OCCN
InChIInChI=1S/C19H38NO8P/c1-3-5-6-7-8-9-10-12-19(22)28-17(15-25-18(21)11-4-2)16-27-29(23,24)26-14-13-20/h17H,3-16,20H2,1-2H3,(H,23,24)
InChIKeyZVCDYXHHGIRUTO-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.47
Rot. Bonds19

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-butanoyloxypropan-2-yl] decanoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-butanoyloxypropan-2-yl] decanoate (PubChem CID 138317380) has the molecular formula C19H38NO8P and a molecular weight of 439.49 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-butanoyloxypropan-2-yl] decanoate.

Molecular Properties

Compound Name[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-butanoyloxypropan-2-yl] decanoate
PubChem CID138317380
Molecular FormulaC19H38NO8P
Molecular Weight439.49 g/mol
Exact Mass439.23
IUPAC Name[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-butanoyloxypropan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)OC(COC(=O)CCC)COP(=O)(O)OCCN
InChIInChI=1S/C19H38NO8P/c1-3-5-6-7-8-9-10-12-19(22)28-17(15-25-18(21)11-4-2)16-27-29(23,24)26-14-13-20/h17H,3-16,20H2,1-2H3,(H,23,24)
InChIKeyZVCDYXHHGIRUTO-UHFFFAOYSA-N
XLogP3.47
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-butanoyloxypropan-2-yl] nonanoate
CID 138214659
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] tetradecanoate
CID 134745270
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-undecanoyloxypropyl] hexacosanoate
CID 134762256
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] docosanoate
CID 138165440
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] docosanoate
CID 133028493
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] pentadecanoate
CID 134780199
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetradecanoate
CID 163410151
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] tetracosanoate
CID 134720643
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetracosanoyloxypropyl] pentacosanoate
CID 134762682
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-nonanoyloxypropyl] dodecanoate
CID 164890063
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] tricosanoate
CID 134784798
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] heptadecanoate
CID 138122903

Frequently Asked Questions

What is the IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-butanoyloxypropan-2-yl] decanoate?
The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-butanoyloxypropan-2-yl] decanoate (CID 138317380) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-butanoyloxypropan-2-yl] decanoate.
What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-butanoyloxypropan-2-yl] decanoate?
The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-butanoyloxypropan-2-yl] decanoate is CCCCCCCCCC(=O)OC(COC(=O)CCC)COP(=O)(O)OCCN.
What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-butanoyloxypropan-2-yl] decanoate?
The InChIKey is ZVCDYXHHGIRUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38NO8P/c1-3-5-6-7-8-9-10-12-19(22)28-17(15-25-18(21)11-4-2)16-27-29(23,24)26-14-13-20/h17H,3-16,20H2,1-2H3,(H,23,24).
What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-butanoyloxypropan-2-yl] decanoate?
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-butanoyloxypropan-2-yl] decanoate has a molecular weight of 439.49 g/mol, XLogP of 3.47, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-butanoyloxypropan-2-yl] decanoate is sourced from PubChem (CID 138317380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).